Fig. 4: Electronic structure and bonding analysis. | Nature Communications

Fig. 4: Electronic structure and bonding analysis.

From: Miscible chemical ordering in Ti-Cr-Mo quinary system by solid solution of Mo2Ti2AlC3 and Cr2.5Ti1.5AlC3 o-MAXs

Fig. 4

a–c Total density of states (TDOS) and corresponding negative average crystal orbital Hamilton population (−COHP) of Mo2Ti2AlC2 (a), Cr2Ti2AlC3 (b), and Mo1Cr1 (c), respectively. d Schematic illustration of the coordination environments of Ti(14) atom at 4 f site with an adjacent Mo(1) atom in Mo1Cr1. e, f Average −COHP and integrated −COHP curves (−ICOHP) of (e) Ti-C(4 f) bonds in Mo1Cr1 and the two parental o-MAXs, (f) Ti-C(2a) bonds in Mo1Cr1 and the two parental o-MAXs. The −COHP curves of each bond are colored in red and blue, whereas the −ICOHP curves are colored in green and orange. Solid and dash lines represent the α and β spin, respectively. Source data are provided as a Source Data file.

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